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All results from a given calculation for CH3NH2 (methyl amine)

using model chemistry: CCSD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/6-311+G(3df,2p)
 hartrees
Energy at 0K-95.677449
Energy at 298.15K 
HF Energy-95.252991
Nuclear repulsion energy42.053937
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3549 3347 0.54      
2 A' 3100 2924 30.86      
3 A' 3021 2849 70.24      
4 A' 1683 1587 23.07      
5 A' 1527 1440 5.70      
6 A' 1484 1400 2.02      
7 A' 1193 1125 7.58      
8 A' 1086 1024 12.15      
9 A' 859 810 137.44      
10 A" 3630 3423 2.06      
11 A" 3136 2957 27.51      
12 A" 1545 1457 4.18      
13 A" 1367 1289 0.04      
14 A" 985 929 0.00      
15 A" 299 282 32.42      

Unscaled Zero Point Vibrational Energy (zpe) 14230.5 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 13420.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD/6-311+G(3df,2p)
ABC
3.47062 0.76156 0.73196

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.705 0.000
N2 0.050 -0.757 0.000
H3 -0.944 1.165 0.000
H4 0.588 1.063 0.878
H5 0.588 1.063 -0.878
H6 -0.443 -1.110 -0.810
H7 -0.443 -1.110 0.810

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46271.09581.08991.08992.04782.0478
N21.46272.16452.09132.09131.01151.0115
H31.09582.16451.76891.76892.46622.4662
H41.08992.09131.76891.75632.93802.4057
H51.08992.09131.76891.75632.40572.9380
H62.04781.01152.46622.93802.40571.6197
H72.04781.01152.46622.40572.93801.6197

picture of methyl amine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H6 110.388 C1 N2 H7 110.388
N2 C1 H3 114.803 N2 C1 H4 109.158
N2 C1 H5 109.158 H3 C1 H4 108.055
H3 C1 H5 108.055 H4 C1 H5 107.358
H6 N2 H7 106.386
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability